2-mercapto[2H4]benzothiazole | 1346598-64-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-mercapto[2H4]benzothiazole
• 英文别名: 2-Benzothiazolethiol-d4；4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
• CAS: 1346598-64-8
• 化学式: C₇H₅NS₂
• 分子量: 171.224
• InChiKey: YXIWHUQXZSMYRE-RHQRLBAQSA-N

物化性质

• 溶解度：
  DMSO（微溶）、乙醇（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-mercapto[2H4]benzothiazole 在 盐酸 、 双氧水 作用下， 反应 1.0h， 以54%的产率得到苯并噻唑-d4
  参考文献：
  名称：

  Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines

  摘要：

  2-[H-2]Benzothiazole, readily available according to the literature, was observed to undergo slow isotope exchange in water. This necessitated development of practical syntheses for benzothiazoles carrying deuterium labels in positions other than 2. [4,5,6,7-H-2(4)]Benzothiazole and 4-[H-2(3)]methy1[5,6,7-H-2(3)]benzothiazole were prepared in good yields from [H-2(7)]aniline and 2-[H-2(9)]toluidine, which were obtained by novel rapid isotope exchange in supercritical deuterium oxide.

  DOI：

  10.1002/(sici)1099-1344(199708)39:8<625::aid-jlcr15>3.0.co;2-x
• 作为产物：
  描述：

  二硫化碳 、 苯胺-D7 在 sulfur 作用下， 反应 4.0h， 以53%的产率得到2-mercapto[2H4]benzothiazole
  参考文献：
  名称：

  Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines

  摘要：

  2-[H-2]Benzothiazole, readily available according to the literature, was observed to undergo slow isotope exchange in water. This necessitated development of practical syntheses for benzothiazoles carrying deuterium labels in positions other than 2. [4,5,6,7-H-2(4)]Benzothiazole and 4-[H-2(3)]methy1[5,6,7-H-2(3)]benzothiazole were prepared in good yields from [H-2(7)]aniline and 2-[H-2(9)]toluidine, which were obtained by novel rapid isotope exchange in supercritical deuterium oxide.

  DOI：

  10.1002/(sici)1099-1344(199708)39:8<625::aid-jlcr15>3.0.co;2-x